1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine

C14H24N4O2 — CID 116513759

IUPAC1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCOCC(C)N/C(=N/CCOc1cccc(C)c1)NN
InChIInChI=1S/C14H24N4O2/c1-11-5-4-6-13(9-11)20-8-7-16-14(18-15)17-12(2)10-19-3/h4-6,9,12H,7-8,10,15H2,1-3H3,(H2,16,17,18)
InChIKeyRNBCCDIRPGOUHA-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.82
Rot. Bonds7

About 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine

1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 116513759) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID116513759
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCOCC(C)N/C(=N/CCOc1cccc(C)c1)NN
InChIInChI=1S/C14H24N4O2/c1-11-5-4-6-13(9-11)20-8-7-16-14(18-15)17-12(2)10-19-3/h4-6,9,12H,7-8,10,15H2,1-3H3,(H2,16,17,18)
InChIKeyRNBCCDIRPGOUHA-UHFFFAOYSA-N
XLogP0.82
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236352
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 116513489
1-amino-2-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116515866
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
1-amino-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 104882549
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111773840
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine (CID 116513759) is 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine is COCC(C)N/C(=N/CCOc1cccc(C)c1)NN.
What is the InChIKey of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is RNBCCDIRPGOUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-11-5-4-6-13(9-11)20-8-7-16-14(18-15)17-12(2)10-19-3/h4-6,9,12H,7-8,10,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 280.37 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 116513759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).